but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C23H26ClNO6 — CID 67872435

IUPACbut-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc(COc2cccc3c2C(Cl)CN(C)CC3)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H22ClNO2.C4H4O4/c1-21-11-10-15-4-3-5-18(19(15)17(20)12-21)23-13-14-6-8-16(22-2)9-7-14;5-3(6)1-2-4(7)8/h3-9,17H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUDZDJGDQSANSKW-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.75
Rot. Bonds6

About but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 67872435) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Namebut-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID67872435
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Namebut-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc(COc2cccc3c2C(Cl)CN(C)CC3)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H22ClNO2.C4H4O4/c1-21-11-10-15-4-3-5-18(19(15)17(20)12-21)23-13-14-6-8-16(22-2)9-7-14;5-3(6)1-2-4(7)8/h3-9,17H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUDZDJGDQSANSKW-UHFFFAOYSA-N
XLogP3.75
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67872433
4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid
CID 54212138
1-[2-(2-cyclopropylethyl)-6-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71146282
[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 86746099
(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine
CID 20840186
2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenol
CID 170171124
1-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3-methylsulfanylprop-2-en-1-one
CID 141265886
4-[(4-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 175937035
4-[(4-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10543106
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
2-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
CID 68808496
methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate
CID 176998448

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 67872435) is but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc(COc2cccc3c2C(Cl)CN(C)CC3)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is UDZDJGDQSANSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2.C4H4O4/c1-21-11-10-15-4-3-5-18(19(15)17(20)12-21)23-13-14-6-8-16(22-2)9-7-14;5-3(6)1-2-4(7)8/h3-9,17H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 447.92 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 67872435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).